From owner-chemistry@ccl.net Fri Oct 12 01:16:01 2012 From: "Vivek Sharma vivek.viv.sharma,gmail.com" To: CCL Subject: CCL: MD Simulations Message-Id: <-47754-121011085912-15130-zBwu9uFTZ/6Mv1OkQ6Z9qw!A!server.ccl.net> X-Original-From: Vivek Sharma Content-Type: multipart/alternative; boundary=e89a8f838d03dc0d1904cbc822e4 Date: Thu, 11 Oct 2012 15:59:05 +0300 MIME-Version: 1.0 Sent to CCL by: Vivek Sharma [vivek.viv.sharma.:.gmail.com] --e89a8f838d03dc0d1904cbc822e4 Content-Type: text/plain; charset=ISO-8859-1 Hello, I think this book is also very good - Understanding molecular simulations by Frenkel and Smit. Plus, in my opinion NAMD program is very easy to learn, set up, use and there is also a very good documentation for it. Please see : http://www.ks.uiuc.edu/Research/namd/ Membrane setup is also easily done in this program. best regards, ViV On 11 October 2012 01:13, Amy J Austin amy_jean_austin ~~ yahoo.com < owner-chemistry(_)ccl.net> wrote: > > Sent to CCL by: "Amy J Austin" [amy_jean_austin_-_yahoo.com] > > Greetings CCLer's, > > I would be grateful to receive some information on the best possible way > to branch out into molecular dynamics calculations - My background is in ab > initio method development, especially with DFT. I'm wondering if people > could share books, programs with instructional manuals, etc that they have > found useful for background as well as more practical aspects. I'm > especially interested in docking calculations to membranes, but with a > ligand (small molecule) that hasn't been previously parametrized. > > Thanks in advance! > > Amy> > > -- http://www.facebook.com/vivek.viv.sharma +358 50 5759 509 --e89a8f838d03dc0d1904cbc822e4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

I think this book is also very good - Understanding molecular= simulations by Frenkel and Smit.

Plus, in my opinion NAMD program i= s very easy to learn, set up, use and there is also a very good documentati= on for it. Please see : h= ttp://www.ks.uiuc.edu/Research/namd/
Membrane setup is also easily done in this program.

best regards,
ViV


On 11 October 2012 01:13, A= my J Austin amy_jean_austin ~~ yahoo.com <= span dir=3D"ltr"><owner-chemistry(_)ccl.net> wrote:

Sent to CCL by: "Amy J Austin" [amy_jean_austin_-_yahoo.com]

Greetings CCLer's,

I would be grateful to receive some information on the best possible way to= branch out into molecular dynamics calculations - My background is in ab i= nitio method development, especially with DFT. I'm wondering if people = could share books, programs with instructional manuals, etc that they have = found useful for background as well as more practical aspects. I'm espe= cially interested in docking calculations to membranes, but with a ligand (= small molecule) that hasn't been previously parametrized.

Thanks in advance!

Amy



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(_)ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST(_)ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0
h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
http://www.facebook.com/vivek.viv.sharma<= br>+358 50 5759 509
--e89a8f838d03dc0d1904cbc822e4-- From owner-chemistry@ccl.net Fri Oct 12 09:07:00 2012 From: "Secretariat _ isast.org secretariat _ isast.org" To: CCL Subject: CCL: =?us-ascii?Q?First_Call_of_Proposals_QQML2013=2C_5th_Qualitative_and_Quan?= =?us-ascii?Q?titative_Methods_in_Libraries_International_Conference=2C_4_?= =?us-ascii?Q?-_7_June_2013=2C_=22La_Sapienza=22_University=2C_Rome_Italy?= Message-Id: <-47755-121011232818-24546-VAFaN7yVvb6D3VQJl0N/Sg**server.ccl.net> X-Original-From: "Secretariat++isast.org" Content-Type: multipart/alternative; boundary="----=_NextPart_000_467C_01CDA842.BB83FE30" Date: Fri, 12 Oct 2012 06:28:02 +0300 MIME-Version: 1.0 Sent to CCL by: "Secretariat- -isast.org" [secretariat- -isast.org] This is a multi-part message in MIME format. ------=_NextPart_000_467C_01CDA842.BB83FE30 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit We invite you to submit a paper /abstract /poster /workshop to the 5th Qualitative and Quantitative Methods in Libraries International Conference (QQML2013), 4 - 7 June 2013, "La Sapienza" University, Rome Italy. Abstract submission deadline: 20 December 2012. First Call of Proposals QQML2013 Dear Colleagues, It is our great pleasure to announce the 5th Qualitative and Quantitative Methods in Libraries International Conference (QQML2013) at 4 - 7 June 2013, "La Sapienza" University, Rome Italy: http://www.isast.org/qqml2013.html Since 2009 QQML has provided an excellent framework for the presentation of new trends and developments in every aspect of Library and Information Science, Technology, Applications and Research. The 5th QQML2013 was scheduled during the previous 4th QQML2012 Conference. It was also decided that the 6th QQML 2014 International Conference will be organized in Istanbul, Turkey. QQML2009, QQML2010, QQML2011 and QQML2012 were successful events both from the number and quality of the presentations and from the post conference publications in Journals and Books. QQML2013 will continue and expand the related topics. Papers are invited for this international conference. The conference will consider, but not be limited to, the following indicative themes: 1. Bibliographic Control 2. Bibliometric Research 3. Change of Libraries and Managerial techniques 4. Changes in Learning, Research and Information needs and Behaviour of Users 5. Climate Change Data 6. Communication Strategies 7. Data Analysis and Data Mining 8. Development and Assessment of Digital Repositories 9. Development of Information and Knowledge Services on the Public Library 10. Digital Libraries 11. Economic Co-operation and Development 12. Energy Data and Information 13. Environmental Assessment 14. Financial strength and sustainability 15. Health information services 16. Historical and Comparative case studies related to Librarianship 17. Information and Data on various aspects of Food and Agriculture 18. Information and Knowledge Services 19. Information Literacy: Information sharing, Democracy and Lifelong Learning 20. Library Cooperation: Problems and Challenges at the beginning of the 21st century 21. Library change and Technology 22. Management 23. Marketing 24. Museums, Libraries and Cultural Organizations 25. Music Librarianship 26. Performance Measurement and Competitiveness 27. Publications 28. Quality evaluation and promotion of info 29. Technology & Innovations in Libraries and their Impact on Learning, Research and Users 30. Technology transfer and Innovation in Library management Special Sessions - Workshops You may send proposals for Special Sessions (4-6 papers) or Workshops (more than 2 sessions) including the title and a brief description at: secretariat[a]isast.org or from the electronic submission at the web page: http://www.isast.org/abstractregistration.html You may also send Abstracts/Papers to be included in the following sessions, to new sessions or as contributed papers at the web page: http://www.isast.org/abstractregistration.html Contributions may be realized through one of the following ways a. structured abstracts (not exceeding 500 words) and presentation; b. full papers (not exceeding 7,000 words); c. posters (not exceeding 2,500 words); d. visual presentations (Pecha kucha). These presentations consist of exactly 20 slides, each of which is displayed for 20 seconds. Total presentation time is precisely 6 minutes 40 seconds and so it is important to use the transition feature in PowerPoint to time your presentation exactly. In all the above cases at least one of the authors ought to be registered in the conference. Abstracts and full papers should be submitted electronically within the timetable provided in the web page: http://www.isast.org/importantdates.html The abstracts and full papers should be in compliance to the author guidelines: http://www.isast.org/abstractregistration.html All abstracts will be published in the Conference Book of Abstracts and in the website of the Conference. The papers of the conference will be published in the website of the conference, after the permission of the author(s). Student submissions Professors and Supervisors are encouraged to organize conference sessions of Postgraduate theses and dissertations. Please direct any questions regarding the QQML 2013 Conference and Student Research Presentations to: the secretariat of the conference at: secretariat[a]isast.org On behalf of the Conference Committee Dr. Anthi Katsirikou, Conference Co-Chair University of Piraeus Library Director Head, European Documentation Center Board Member of the Greek Association of Librarians and Information Professionals anthi[a]asmda.com Professor Carla Basili, Local Co-Chair EnIL - The European network on Information Literacy, co-ordinator Consiglio Nazionale delle Ricerche Istituto di Ricerca sull'Impresa e lo Sviluppo sede di Roma via dei Taurini, 19 - 00185 Roma, Italy If you don't like to receive messages regarding the QQML2013 Conference, please click here: Unsubscribe ------=_NextPart_000_467C_01CDA842.BB83FE30 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable We invite you to submit a paper /abstract /poster /workshop to = the 5th Qualitative and Quantitative Methods in Libraries International = Conference (QQML2013), 4 - 7 June 2013, “La Sapienza” University, Rome = Italy

We invite you to submit a paper /abstract /poster /workshop to the 5th = Qualitative and Quantitative Methods in Libraries International Conference (QQML2013), 4 - 7 June 2013, = “La Sapienza” University, Rome Italy.

Abstract submission deadline: 20 December = 2012.

First Call of Proposals QQML2013

Dear Colleagues,

 <= /span>It is our great pleasure to announce the = 5th Qual= itative and Quantitative Methods in Libraries International Conference = (QQML2013) at 4 - 7 June 2013, “La = Sapienza” University, Rome Italy: http://www.isast.org/qqml2013= .html

Sinc= e 2009 QQML has provided an excellent = framework for the presentation of new trends and developments in every aspect of Library = and Information Science, Technology, Applications and Research. =

The 5th QQML2013 was scheduled = during the previous 4th QQML2012 Conference. It was also decided that = the 6th QQML 2014 International Conference will be organized in Istanbul, = Turkey.

QQML2009, QQML2010, QQML2011 and QQML2012 were = successful events both from the number and quality of the presentations and from = the post conference publications in Journals and Books. =

QQML2013 will continue and expand the related = topics.

Pape= rs are invited for this international conference. The conference will consider, but not be limited to, the following indicative = themes:

1. Bibliographic Control
2
. Bibliometric Research
3. Change of Libraries and Managerial techniques
4. Changes in Learning, Research and Information needs and Behaviour of = Users
5. Climate Change Data
6. Communication Strategies
7. Data Analysis and Data Mining
8. Development and Assessment of Digital Repositories
9
. Development of Information and Knowledge Services on the = Public Library
10
. Digital Libraries
11
. Economic Co-operation and Development
12. Energy Data and Information
13
. Environmental Assessment
14
. Financial strength and sustainability
15. Health information services
16. Historical and Comparative case studies related to Librarianship
17. Information and Data on various aspects of Food and Agriculture
18
. Information and Knowledge Services
19. Information Literacy: Information sharing, Democracy and Lifelong = Learning
20. Library Cooperation: Problems and Challenges at the beginning of the = 21st century
21. Library change and Technology
22
. Management
23. Marketing
24. Museums, Libraries and Cultural Organizations
25. Music Librarianship
26
. Performance Measurement and Competitiveness
27
. Publications
28. Quality evaluation and promotion of info
29
. Technology & Innovations in Libraries and their Impact on Learning, Research and Users
30. Technology transfer and Innovation in Library = management

 

Special Sessions – = Workshops<= /p>

You may send proposals for Special Sessions (4-6 papers) = or Workshops (more than 2 sessions) including the title and a brief description = at:  secretariat[a]isast.org or from the = electronic submission at the web page: http://www.isast.= org/abstractregistration.html   

You may also send Abstracts/Papers to be included in the following sessions, to new sessions or as contributed papers at the web = page: http://www.isast.= org/abstractregistration.html   

Contributions may be realized through one of the following ways

a. structured = abstracts (not exceeding 500 words) and presentation; =

b. full papers = (not exceeding 7,000 words);

c. posters (not = exceeding 2,500 words);

d. = visual presentations (Pecha kucha). The= se presentations consist of exactly 20 slides, each of which is displayed = for 20 seconds.  Total presentation time is precisely 6 minutes 40 seconds = and so it is important to use the transition feature in PowerPoint to time your presentation exactly.

 

In all the above cases at least one of the authors ought to be registered in the conference. Abstracts and full papers should be = submitted electronically within the timetable provided in the web page: http://www.isast.org/im= portantdates.html  
The abstracts and full papers should be in compliance to the author guidelines: http://www.isast.= org/abstractregistration.html

All abstracts will be published in the Conference Book of Abstracts and in = the website of the Conference. The papers of the conference will be = published in the website of the conference, after the permission of the = author(s).

Student submissions

Professors and Supervisors are encouraged to = organize conference sessions of Postgraduate theses and = dissertations.

Plea= se direct any questions regarding the QQML 2013 Conference and Student Research Presentations to: the secretariat of the conference at: secretariat[a]isast.org  

On behalf of the Conference Committee =

Dr. Anthi Katsirikou, Conference Co-Chair
University of Piraeus Library Director
Head, European Documentation Center
Board Member of the Greek Association of Librarians and Information Professionals

anthi[a]asmda.com

Professor = Carla Basili, Local Co-Chair
EnIL - The European network on Information = Literacy, co-ordinator
Consiglio Nazionale delle Ricerche
Istituto di = Ricerca sull'Impresa e = lo Sviluppo sede di Roma
via dei Taurini, 19 - 00185 Roma, Italy

 

 

 

 

 

 

 

 

 

 

 

If you don't like to = receive messages regarding the QQML2013 Conference, please click here: Unsubscribe

 

 

------=_NextPart_000_467C_01CDA842.BB83FE30-- From owner-chemistry@ccl.net Fri Oct 12 09:42:00 2012 From: "Oellien, F (Frank) frank.oellien[A]msd.de" To: CCL Subject: CCL: 8th German Conference on Chemoinformatics Message-Id: <-47756-121012032115-492-1qTjoH9HG1/tn6GoA4Ur7Q||server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-Type: multipart/mixed; boundary="===============1776968100==" Date: Fri, 12 Oct 2012 09:20:36 +0200 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien],[msd.de] --===============1776968100== Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9BF1CBEBRMXP51002m_" --_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9BF1CBEBRMXP51002m_ Content-Type: text/plain; charset="us-ascii" The scientific program of the GCC2012 is now available online (see Wendy's mail below) > From: Wendy Warr [mailto:wendy(a)warr.com] Sent: Donnerstag, 11. Oktober 2012 18:28 To: chminf-l(a)list.indiana.edu; chemweb(a)ic.ac.uk; LIS-UKEIG(a)JISCMAIL.AC.UK; CDS-UK(a)JISCMAIL.AC.UK Subject: [CHMINF-L] 8th German Conference on Chemoinformatics 8th German Conference on Chemoinformatics. November 11 - 13, 2012, Goslar Germany https://www.gdch.de/index.php?id=1400 The program is available at https://www.gdch.de/index.php?eID=tx_nawsecuredl&u=0&file=fileadmin/downloads/Veranstaltungen/Tagungen/CIC_2012/prog_gcc_2012.pdf&t=1350663789&hash=67c1997ab51838f01c3b6cc99bd3cba33add7168 Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com --_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9BF1CBEBRMXP51002m_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable = --_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9BF1CBEBRMXP51002m_-- --===============1776968100== Content-Type: multipart/alternative; boundary="===============0383644348==" MIME-Version: 1.0 Content-Disposition: inline --===============0383644348== Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe ve= rsandt. Hierzu geh=C3=B6ren folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=C3=BCnchen B 6194 Gesch=C3=A4ftsf=C3=BChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr= . Thomas Lang, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Axel Breitstadt Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=C3=9Fheim; HR M= =C3=BCnchen B 138151 Gesch=C3=A4ftsf=C3=BChrer: Dr. Daniel Sicher (Vors.), Christoph K=C3=B6lsch Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben --===============0383644348== Content-Type: text/html; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable

Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe= versandt. Hierzu geh=C3=B6ren folgende Vertriebsunternehmen:

Humanarzneimittel:

MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=C3=BCnchen B= 6194
Gesch=C3=A4ftsf=C3=BChrer: Hanspeter Quodt (Vors.), Dr. Claus Doll= inger, Dr. Thomas Lang, Dr. Veit Stoll
Aufsichtsratsvorsitzender: Dr. Ax= el Breitstadt

Tierarzneimittel:

Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=C3=9Fheim; HR = M=C3=BCnchen B 138151
Gesch=C3=A4ftsf=C3=BChrer: Dr. Daniel Sicher (Vors= .), Christoph K=C3=B6lsch

Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pf= lichtangaben

--===============0383644348==-- --===============1776968100==-- From owner-chemistry@ccl.net Fri Oct 12 10:16:00 2012 From: "Supriya Shrestha sshrestha[*]fas.harvard.edu" To: CCL Subject: CCL: EOM-CCSD-EA calculation in Qchem Message-Id: <-47757-121012101159-16680-v+EhYrnItyNRa4bBgdWFlg++server.ccl.net> X-Original-From: "Supriya Shrestha" Date: Fri, 12 Oct 2012 10:11:57 -0400 Sent to CCL by: "Supriya Shrestha" [sshrestha(_)fas.harvard.edu] Hello all, I want to do some EOM-CCSD-EA calculations in Qchem but before I do that in order to make sure that I am running the calculations correctly I am benchmarking it using a paper by Nooijen and Bartlett (J. Chem. Phys. 102, 3629 (1995); http://dx.doi.org/10.1063/1.468592 ). Below is the link to the paper: http://jcp.aip.org/resource/1/jcpsa6/v102/i9/p3629_s1 I am unable to replicate the results and the values are all over the place. Here are a couple of results I got with the def2-SVPD set and 6-31+G* set. The paper uses different basis sets for different molecules but for all molecules I used the same basis set. Also all EOM calculations were carried out with neutral geometry. def-2-SVPD: BeH Excitation energy = -1.7848 eV. BH Excitation energy = 0.4104 eV. BO Excitation energy = -2.2083 eV. CN Excitation energy = -3.3531 eV. MgH Excitation energy = -1.8074 eV 6-31+G* BeH Excitation energy = -0.1383 eV. BH Excitation energy = 0.2588 eV. BO Excitation energy = -2.1315 eV. CN Excitation energy = -3.3969 eV. MgH Excitation energy = -0.4930 eV Bartlett paper values in eV for neutral: BeH 0.48 BO 2.31 CN 3.63 MgH 0.65 Below is a sample of an input file I am using: $molecule 0 2 Be -1.0862574577414126 3.7870390811715033 0.0000000000000000 H 0.2612574577414080 3.8579609188284949 0.0000000000000000 $end $rem MEM_STATIC 300 MEM_TOTAL 3500 JOBTYPE SP BASIS 6-31+G* CORRELATION CCSD SYM_TOL 1 CC_SYMMETRY FALSE EOM_EA_STATES [1] PURECART 1111 $end The reason that I am not using symmetry is that I want to be able to use this for a large set of molecules and in that case getting the irreducible representations/point group will be a chore. Thanks for your help in advance! From owner-chemistry@ccl.net Fri Oct 12 10:51:00 2012 From: "Oellien, F (Frank) frank.oellien()msd.de" To: CCL Subject: CCL: GCC2012 - Scientific Program / Call for Registration Message-Id: <-47758-121012043453-18830-+x236G8iZGLr9wsu31LE0g|-|server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-Language: en-US Content-Type: multipart/related; boundary="_004_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_"; type="multipart/alternative" Date: Fri, 12 Oct 2012 10:34:39 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien,,msd.de] --_004_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_ Content-Type: multipart/alternative; boundary="_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_" --_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_ Content-Type: text/plain; charset="iso-8859-1" MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable LAST CALL FOR REGISTRATION 8th German Conference on Chemoinformatics (GCC2012) Hotel 'Der Achtermann', Goslar, Germany 11 - 13 November 2012 Dear Colleagues, the scientific program of the 8. German Conference on Chemoinformatics (GCC= 2012) (http://www.gdch.de/gcc2012) to be held in Goslar, Germany, November = 11 - 13, 2012 is now available online. We wish to attract both industrial a= nd academic scientists in this field. The scientific program includes plena= ry lectures as well as presentation of posters, projects and software. On Sunday we will have a free software session (14:00 - 15:30) including KN= IME and RDKit followed by two pre-conference workshops by Chemical Computin= g Group (16:00-17:00) and ChemAxon (17:00-18:00). Plenary Session Speakers are: * Andreas Bender, University of Cambridge/UK * Lucio Colombi Ciacchi, Bremen/DE * Gregory Landrum, Novartis, Basel/CH * Randall Marcinko, Mei, Stanford/US * Klaus-J=FCrgen Schleifer, BASF, Ludwigshafen/DE * Rebecca Wade, HITS, Heidelberg/DE * Engelbert Zass, ETH, Zurich/CH Visit the conference website at http://www.gdch.de/gcc2012 for more informa= tion. Frank Oellien Chairman GDCh CIC Division Dr. Frank Oellien Senior Scientist, Bioinformatics AH - Molecular Discovery Sciences MSD Animal Health Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien^msd.de Phone: +49 (6130) 948 365 Fax: +49 (6130) 948 517 Home http://www.msd-animal-health.com [cid:image001.gif^01CDA864.BF840A30] Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe ve= rsandt. Hierzu geh=F6ren folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 6194 Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thom= as Lang, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Axel Breitstadt Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M=FCnc= hen B 138151 Gesch=E4ftsf=FChrer: Dr. Daniel Sicher (Vors.), Christoph K=F6lsch Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben --_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_ Content-Type: text/html; charset="iso-8859-1" MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable

LAST CALL FOR= REGISTRATION

8th German Conference o= n Chemoinformatics (GCC2012)

Hotel 'Der Achtermann', Goslar, Germany

11 - 13 November 2012

 

Dear Colleagues,

<= o:p> 

the scientific program of the 8= . German Conference on Chemoinformatics (GCC2012) (http://www.gdch.de/gcc2012) to be held in Goslar, German= y, November 11 - 13, 2012 is now available online. We wish = to attract both industrial and academic scientists in this field. The scien= tific program includes plenary lectures as well as presentation of posters,= projects and software.

=  

On Sunday we will have a free softw= are session (14:00 – 15:30) including KNIME and RDKit followed by two= pre-conference workshops by Chemical Computing Group (16:00-17:00) and Che= mAxon (17:00-18:00).

 

Plenary Session Speakers are:

* Andreas Bender, University of Cambridge/UK

* Lucio Colombi Ciacchi, Bremen/DE=

* Gregory Landrum, Novartis, Basel/CH

* Randall Marcinko, Mei, Stanf= ord/US

* Klaus= -J=FCrgen Schleifer, BASF, Ludwigshafen/DE

* Rebecca Wade, HITS, Heidelberg/DE=

* Engelbert Zass, ETH, Z= urich/CH

=  

Visit the conference website= at http://www.gdch.de/gcc2012 f= or more information.

 

Frank Oellien

Chairman GDCh CIC Division

&n= bsp;

 

Dr. Frank Oellien

Senior Scientist, Bioinformatics

AH – Molecular= Discovery Sciences

MSD Animal Health Innovation GmbH

Zur Propstei

55270 Schwabenheim, Germany

 = ;

E-Mail= :      frank.oellien^msd.de

Phone:     +49 (6130) 948 365 &nbs= p;            &= nbsp;           &nbs= p; 

Fax= :         +49 (6130) 948 517 &= nbsp;           &nbs= p;            &= nbsp;  

Home       http://www.msd-anima= l-health.com

=3D"Description:

 

Hinweis: Diese Email wird von einem Unterneh= men der deutschen MSD-Gruppe versandt. Hierzu geh=F6ren folgende Vertriebsu= nternehmen:

Humanarzneimittel:

MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 61= 94
Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr= . Thomas Lang, Dr. Veit Stoll
Aufsichtsratsvorsitzender: Dr. Axel Breits= tadt

Tierarzneimittel:

Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M= =FCnchen B 138151
Gesch=E4ftsf=FChrer: Dr. Daniel Sicher (Vors.), Christ= oph K=F6lsch

Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pf= lichtangaben

--_000_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_-- --_004_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_ Content-Type: image/gif; name="image001.gif" Content-Description: image001.gif Content-Disposition: inline; filename="image001.gif"; size=4485; creation-date="Fri, 12 Oct 2012 08:34:40 GMT"; modification-date="Fri, 12 Oct 2012 08:34:40 GMT" Content-ID: Content-Transfer-Encoding: base64 R0lGODlhEwFVAPcAAAAAAP////v6+/j3+P39/vj4+ff3+PPz9PDw8e/v8NfY29DR1JiboioxP2tw ep6hp8rM0MPFycDCxr7AxOTl5+Dh493e4NXW2CUtOycvPiYuPCcvPSkxPyoyQCw0QjE5Rz1EUT9G U1NZZFZcZ1thbHB1fm5zfHJ3gHp/iI2RmJKWnSw0QS42Qy83RDA4RTI6RzM7SDQ8STY+S0RLV0pR XE9WYVFYY1lfaV9lb2Zsdnh9hXV6goGGjn6Di66xtqmssbS3vCApNyIrOSMsOicwPSkyPys0QS02 Qy84Rc3P0snLzsfJzIeMk7m8wKSordrc3tLU1vDx8u3u7+vs7err7Ojp6ufo6ebn6PT5+szn6NHq 69Tr7NLp6gCMjgCMjQCLjACKiwCJigCIiQCHiACGhwCFhgCEhQCChACBggB+gAKJiwOLjASNjgeJ iwmPkQmMjQ6RkhCTlBOSkxSUlROOjxeWlxaTlBeUlReRkhqXmBuTlB6YmSGbnCScnSWcniqenymZ mi2goS6eny+foDKhojWkpTWio0KlpleztFmys1u0tVyztGq8vWy6u267vHO/wHzCw4HExY7LzJHJ ypjP0JvR0qHU1aPU1QKNjQ2MjA+PjyCYmCGamiGWliSamiecnC6cnDOjozKfnzagoDulpT+np0Go qEapqUmrq0ytrVKxsVCtrVWwsF+2tl+0tGK4uGW5uWO2tmi7u2q5uW+9vXO+vnnAv4bGxojIyIzJ yZDLy5PNzZbQ0JXOzpfOzpvQ0J/S0qfX16XV1ajY2KrX163Z2a3Y2LHa2rTd3bbd3bTb27rg4Lne 3r3g4L/h4cLi4sXk5Mnm5szn587o6M7n59Hp6dPq6tLp6dXr69jt7dvu7t3v7+Dw8OTz8+Lx8eb0 9Oj09O739+329vD4+PP6+vL5+ff8/PX6+vT5+ff7+/b6+vr9/fn8/Pj7+/z+/vz9/fn6+tHq6dLq 6dbs6+f08+v29fD49/P6+fT6+f///v79/f7+/vz8/Pv7+/X19f///yH5BAEAAP8ALAAAAAATAVUA AAj/AAMIHEiwoMGDCBMqXMiwocOHECNKnEixosWLGDNq3Mixo8ePIEOKHEmypMmTKFOqXMmypcuX MGPKnEmzps2bOHPq3Mmzp8+fQIMKHUq0qNGjSJMqXcq0qdOnUKNKnUq1qtWrWLNqpVlO2CtTpmIJ K7e17NRinMqUGTNGLadjZuM2zUVmjJe7eMWM2SW379FjYsDgHewFjJhkfhMHZSfKLuHBY0axU0yZ JzPHj/F+EdOssmecttCIGU269Gg0kRrm67j6s+uC47bJ+hOqtu3btf/Q0jaOoT8FwBVQKPg7+PCB CCI4cbLE38ADEJJIT6KAyr7Xfq21ykMml8NbZPK0/9oSoLVBCCtgwGBRw/nABxzUdyghsB+DGR00 aOhAQ4JAJRsY4cGAMICAww/uYbfVLm+UEYYZsDjUihkPvuFLQhB08MGGHDQxEDwiaPjBBiYIhIIQ HnAQgwsdGNHCEgFAwMILMHCwQQZG5GcDFApqpYuDd4XhCVkLjbNHGEGW0QtCEBihXo0ODBSBETTC UAR9QGjwQQwPVKCACR5kgEMASbCwZQk9lEADBx8UAcIFPV4lzRuC4UXGhQvtQsZgYLxRzUFNwvDC hjI8IdAOHLzggpX06ZBBBj0MRMELQbQQxQIsuCCDBQL588CgGZDAT5xVuVIGYWHIgY1CXMhRJ15l xP8CKJUggDCiCgFUIIMLMczwwpUBOMABBygMRMAEPgCxT5maGjqQEx28wMEEpE4lzh2v4jWGJ38e NM0mmOEVRh7hnGcEEjQw4cERNATwwAZH3MBDB8AyMMQLL6RQwXUEydgsQQbUcMQGTFQr1TRffJHZ GJpEok06AqWjDSSahKvZGtOYi8QMUMzQggc+kODBBj+okAEH9CFgAwYfqEgCAwoM5G+hBaGQQQdR GgwVNGAonBkZaJASjDnpBEMKGmN0kZkXYjyjMQgIMEHEByHI0AIIB6SwAbABXJEDBxl40MEGLpxA RYyZ0kyQ1B3koDNUXCT88yfHTDYQO8d4sudjX7D/sWpBTSIBghRP4OvCCxvwEAATW9MnEAESnEBD CxoOQQKZaTs7EKJFlPi2U+hwgiRhZJxS7kHilLL3YEKq87QVwca3IY+Mcw0wFCUcAYMGElyQOUFS eKxBCp8/VYsZhInxiTgK1fOJGISZUcusgl8RwAQdWOn24lvvIEUOODiQwIcijPyAAmlzOhATiXqQ RPFOeXMH9HnBZd5BxojhM9N6dEM9CNYrQPk64CHuFcF7u+vA++pTPg34AH2a4hQ8noACKmHgBPB7 yjHaQD8xiOIdDGHHH+g3hjcwg0nnAqBAnBAEGxRAILWjDw444AESXEAKCtCBmTzwBCjMKAY2uEEN /2r0AQyIYAoZZAq/msEJM4zhDLRwSCPOMAYzeMIZCVHCfmRgvQBQgUvrE8IQohSBIwiIai1rgRAU BwEOHIEFNjoZvLyXRKiMYxelkMMtykGPPvrxj328xy3kYIpd2EMhC5jBDERQhYEwQH0BUAEIQhCp AEigBivQAAY00AAQqKAfAUgkDUY5ShIwYQF1rAos2BCHVrryla1kQyPycT+E8OMA/vAHAQZSgF0K pAAHOIABBjIACPzgAU6QgBQGwo9cOlOXqbTKLc4Ahmpa85rVPAMuoslNh0SjZ0u7yxfUEI1umnMh pzhVOMuAinO6EyHT0AT9HiMGTXTrnfgcCDI0Uf+G/XnhC2WAwzLySdCBYCMVa1CLWtaQir9FZB8M 8A9CmvADiCjABwTxAQQEcoUHgFIhUnDCCwVyACccoKAxoaVAuNCLRzyiF9aoCBSMMAJfGqQJGH0I EMY0kBwwQCBJoMEwFWIBGgyAAk7wIg3OhlKnoEAFJIiAQC5wUR84hwKcugAUnPCDA0wAZgKpwAMe MJwmbE8gJniAQKAgghdegAE+GKY/fKACGFXgBlRgwgyUMIUbKEcJTV3KFWoQBRV4Tk1OwIEOAsCA YumABk7IAQ1SoIIZXKEfJPgBA0YQALMS5AQO8MEPmGADMpGgCT2IVAp2MAEaLKAKN7gCD2gwgQT/ zGAHDwiBRANblNUwwG1JAMFwSvDToLpLcTr46RJoIIAA4IBaSWiCE2pggAmcNQA7uEEKmFCC0qKg BElwQgj8QYEmNEEETaDCCPYRAbdJgQYVCMAJcMVbo8DDBiJwgAPAeAKMLqAGxw2ADpKqBBEIJAcR mMLLnGCDfnh2IGldq4FNYAIGMOAH8OjBDpowgvSut70BmMIIkKgD+taXKEBojz/24YMZBKAEFTUu AyJ1gqQuVyA4UAIQShuBGTj4ujlQayjblYJIQYEJUgjBE/ZBg/TaYB8SGAE/plCDs833xEXhQUVJ ioMLqMBDCoiSD36aAiCE0gSr6cECDpCDHKDg/wQGWILi1pfTL70DASUwAQ7MrIIR6MABEZDCCfpB gREwIQEnGF8KkoploeRjVATZB6QNotLy1LIfVYBHAPjFEAJYIUFTOKlNAyCABFm60ahOtapXzepW u/rVsI61rGdN61rb+ta4zrWud83rXvuat/uo5UsIAMJfa0QSiGgFI2DRCkTMwxLBgMg8FmGIQcCi HgepBCRQ0os+PGIg3qgF8wJAAEiU0yGROHc+rgOMSxQEGNuOCD1e4bSE2KMV0JhINx5BJIK4wxKQ 8MU8IgGxW2SjKcSIBC7ogApJRKIerJCVQ7hhB1hMwxmgOMRBdjE9k4QDD8A4XQCk0QZuCOQdIP9/ SCeAEYBmICYArHBFQXoRxYjkIg2rUIg4WFHviFQjE+AoCC3FYYtuXAMU0viGKHrelD7wRSCqkAU9 iuGNuzmjGEEnyC/kALEAWOMWk0lHMpBBln0QYDX5kAYxtiGQdWBBHMfI2ECsEYyDbzoaxTA5QVaj jWBAY5f5mAYcoMHpLLih6uTOgyUEUo9jNGMy645GMMgjkD4s/hCxWEcAEAELcOS9PPt4R2vUzvYA sKMc76hHsSMmil5sIqbkLgcWmOEMzQfAHddhhzq+UQwuBGDqvhcIOpiBdYFoIQ5Br0cxmHGOgeRi HdOQBTCU4QgsPsUPkhiIIjgBi1TIAYvnSEX/KmbxB2kQxBljgIQ3OC0OU6ACFaJQhyVKIZBZkKIW fyBGy/OQCEXc4RYCkQuC0AqbwHKxYAq08AdwQRC5sAmKYAiIEADccApsQArFMBCGh3jvoHgBEA2C MAupgAoQEwuEYAufoAuVFwy44AZz0AoB8AqbEAve1xnAQAoC0Qj39wfCEADLYAixcAr0QBDCMAoB gAo11w18sAqt4AmJIBCFEG3BkAeLkAh5QAtTOAd8UQ+CwAqz0AcZc3z2kA2DgAimIAingwvrEA26 EAmR8AsndH3ZJxCIYAgCcQqykgsaFwCQkHME4Qt54AafQAtBSAunIBCpkAzAIAgBwAyAgA8B/2AM oLCIYfAnl6AHAZANeBBTlpAIxwAKkwEMRDgQ2aAJTlMOBRgA3RAHlCcQ04AJtEEIhAAG0XYIkyAQ o+BuDhMAoFh5i4cKjCAQikAIq4EKMscLf9ByQxIAnRgA6HeBBVFIyrgHWICKa+BuW6AJB+cJLAcM b+A/u1ByAfALnhAAA6d5q7Btx2cOtqBx6WAL2iAQxPAO2YAMyXAMz3BuToF9A6EKERIAzRYAifAJ jtAIpTAIBsEO8rALmyAK+UAI2xQA+hAAuxAIAYALcjCQqiAH7MAMeaB5zjAHusgJBAEJdzCQq1AH /fYLnzAQrcAKAfANqkgQhlcM0hAN0BAHwf+QD3mQCo3gCHawbdtQC65ACjYYAJYXAKlQc4jwCgIB Cy5pjAGQCxc5C6wQB+rQDHXQDgUhDZkADM5gDJmwg94ABwdXD3GQMUdZCccYAMMgkgGADB3ZcrGw HQB4fOXgDHBQCrgQhANRaeXxl/kYhwHAjwLxj6mACNHQDNAwDwTxDPonENnwBtZACN6xaRJJkZBA CNGwDM/wJ3DpkSD5C24pELRACokJDVxgexK5kgKxCC4Jk6sYABkoEO6QB8LwDndACdDQDNFQD96w B5GQDbhAf0a5eEkph0z5gqoQAFAZCYNwmn/CDHVgNwPRCHdgCqRgCntQiN1AlgFgllpQnAH/oJYC EQxuCZcBcAmbsHanUJfIJ4GRYAiqIhD30xrClhR9IJiE6Y8RGAntFI62QBCTkAn+EwDCgAfp4Ap8 uArMAAwUeQyAMBnOIHOfyYxzkA/RkAnvKAyuQAyisEvJIHGsqAkZUw6d8AsvCQexKQ2HR5scOAp4 EgvPYAydsEuPUIjiaYTIKRCvsJxQqQyAADHPsAiLOJ0EQQ960HPT8AbYUA/eaZZouXiV4AfleZ55 EACrICv5IAh8oQVwMA6SsCTtoAcslxWB8HSb94sBwGzfaQiJAAl74IwCUQ6mcAercAp3sIPWwAmK oAqEsA6VUAibtgqmcAufsE3JwAea9wx7/wAxijAItLAJO/h+t+AJaCoQj+AJj2AIqrBL31AHsTkN cYB47sAHO5gMm2ALizAI4lAPnsCTp5AKAqGDAUALcuAdrSALAiELijCehFAeqlConwCAy8AJ1BkA ukCHBFEKjzAOdfCO9VAH4fkH7uagAjEMVBoAiRoAxVBxsCAI3rEFdXAPxQAHTjkIWYcV39Bv9XA6 4TBu42AMlfCOBcEOz0AJxFCgAQAO7dYb5fANAsEOyUAJ1BAxBWoO3XAdBNAMuyAPEYMMlBAPBwEN u8AMtucO3aCaptcNq9cN0xgA21AJxNAb+woMx3AO2PaS01gOwWAM+SAO7opt5ACwAbAOzGJACeYX AOmgrwIBDiInEOHwDQSQseRGtN8wjTMrEOdAszsrENWAs+fQG+vQDbuEDb0QDOOGHfVpEfcpdA/h lxMBtgnRtX1pbCdBth6Btkyhtmbbtm77tnAbt3I7t3Rbtw0REAA7 --_004_00FE5FB90A64044BA1B6542C213F3F05FD26A9C0B6BEBRMXP51002m_--